N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

C9H6Cl2F3NO — CID 139228940

IUPACN-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESOCc1ccc(Cl)cc1/N=C(\Cl)C(F)(F)F
InChIInChI=1S/C9H6Cl2F3NO/c10-6-2-1-5(4-16)7(3-6)15-8(11)9(12,13)14/h1-3,16H,4H2/b15-8-
InChIKeyPNWFKMBGMSJFJC-NVNXTCNLSA-N
MW272.05 g/mol
LogP3.66
Rot. Bonds2

About N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (PubChem CID 139228940) has the molecular formula C9H6Cl2F3NO and a molecular weight of 272.05 g/mol. Its IUPAC name is N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
PubChem CID139228940
Molecular FormulaC9H6Cl2F3NO
Molecular Weight272.05 g/mol
Exact Mass270.98
IUPAC NameN-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
SMILESOCc1ccc(Cl)cc1/N=C(\Cl)C(F)(F)F
InChIInChI=1S/C9H6Cl2F3NO/c10-6-2-1-5(4-16)7(3-6)15-8(11)9(12,13)14/h1-3,16H,4H2/b15-8-
InChIKeyPNWFKMBGMSJFJC-NVNXTCNLSA-N
XLogP3.66
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The IUPAC name of N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride (CID 139228940) is N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride.
What is the SMILES notation for N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The canonical SMILES for N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is OCc1ccc(Cl)cc1/N=C(\Cl)C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
The InChIKey is PNWFKMBGMSJFJC-NVNXTCNLSA-N. The full InChI is InChI=1S/C9H6Cl2F3NO/c10-6-2-1-5(4-16)7(3-6)15-8(11)9(12,13)14/h1-3,16H,4H2/b15-8-.
What are the key properties of N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride?
N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride has a molecular weight of 272.05 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride is sourced from PubChem (CID 139228940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).